(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C24H24F3N7O4 — CID 138516785

IUPAC(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCN(C)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIInChI=1S/C24H24F3N7O4/c1-32(2)13-3-5-14(6-4-13)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)38-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyDMSSSVJDLKRFNQ-YDXQKAQTSA-N
MW531.50 g/mol
LogP1.40
Rot. Bonds6

About (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516785) has the molecular formula C24H24F3N7O4 and a molecular weight of 531.50 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
PubChem CID138516785
Molecular FormulaC24H24F3N7O4
Molecular Weight531.50 g/mol
Exact Mass531.18
IUPAC Name(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
SMILESCN(C)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIInChI=1S/C24H24F3N7O4/c1-32(2)13-3-5-14(6-4-13)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)38-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyDMSSSVJDLKRFNQ-YDXQKAQTSA-N
XLogP1.40
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.50
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol with MolForge

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516785) is (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is CN(C)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
The InChIKey is DMSSSVJDLKRFNQ-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H24F3N7O4/c1-32(2)13-3-5-14(6-4-13)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)38-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?
(2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 531.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).